(3S)-3-[[(10S)-1,5-dioxo-2-(3-phenylpropanoylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid

C22H27N5O7 — CID 59947612

About (3S)-3-[[(10S)-1,5-dioxo-2-(3-phenylpropanoylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[(10S)-1,5-dioxo-2-(3-phenylpropanoylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 59947612) has the molecular formula C22H27N5O7 and a molecular weight of 473.49 g/mol. Its IUPAC name is (3S)-3-[[(10S)-1,5-dioxo-2-(3-phenylpropanoylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(10S)-1,5-dioxo-2-(3-phenylpropanoylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid
• PubChem CID: 59947612
• Molecular Formula: C22H27N5O7
• Molecular Weight: 473.49 g/mol
• Exact Mass: 473.19
• IUPAC Name: (3S)-3-[[(10S)-1,5-dioxo-2-(3-phenylpropanoylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid
• SMILES: O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN2C(=O)CCN(NC(=O)CCc3ccccc3)C(=O)N12
• InChI: InChI=1S/C22H27N5O7/c28-14-16(13-20(31)32)23-21(33)17-7-4-11-26-19(30)10-12-25(22(34)27(17)26)24-18(29)9-8-15-5-2-1-3-6-15/h1-3,5-6,14,16-17H,4,7-13H2,(H,23,33)(H,24,29)(H,31,32)/t16-,17-/m0/s1
• InChIKey: LGGOOSSPISSUSZ-IRXDYDNUSA-N
• XLogP: -0.16
• TPSA: 156.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.49
LogP ≤ 5	-0.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(10S)-1,5-dioxo-2-(3-phenylpropanoylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(10S)-1,5-dioxo-2-(3-phenylpropanoylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid (CID 59947612) is (3S)-3-[[(10S)-1,5-dioxo-2-(3-phenylpropanoylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(10S)-1,5-dioxo-2-(3-phenylpropanoylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(10S)-1,5-dioxo-2-(3-phenylpropanoylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid is O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN2C(=O)CCN(NC(=O)CCc3ccccc3)C(=O)N12.

What is the InChIKey of (3S)-3-[[(10S)-1,5-dioxo-2-(3-phenylpropanoylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid?

The InChIKey is LGGOOSSPISSUSZ-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H27N5O7/c28-14-16(13-20(31)32)23-21(33)17-7-4-11-26-19(30)10-12-25(22(34)27(17)26)24-18(29)9-8-15-5-2-1-3-6-15/h1-3,5-6,14,16-17H,4,7-13H2,(H,23,33)(H,24,29)(H,31,32)/t16-,17-/m0/s1.

What are the key properties of (3S)-3-[[(10S)-1,5-dioxo-2-(3-phenylpropanoylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid?

(3S)-3-[[(10S)-1,5-dioxo-2-(3-phenylpropanoylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 473.49 g/mol, XLogP of -0.16, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(10S)-1,5-dioxo-2-(3-phenylpropanoylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59947612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).